iterations/neb0_image09_iter22.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image09
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.22379650595 0.525281697832 0.340120685049} C1 1 1
14 {} {0.277755306524 0.488347701029 0.298375880015} Si1 2 1
14 {} {0.177137184533 0.533753786413 0.259175560248} Si2 3 1
8 {} {0.290308246341 0.521307351326 0.200462731368} O1 4 1
8 {} {0.317459568594 0.50878080941 0.369407225257} O2 5 1
6 {} {0.275788251682 0.395117067846 0.2913430718} C2 6 1
6 {} {0.14557331167 0.454042248638 0.241391911804} C3 7 1
8 {} {0.201618015795 0.559760896251 0.164941405839} O3 8 1
8 {} {0.141743998512 0.594835049272 0.286126092595} O4 9 1
14 {} {0.368949023022 0.537765232801 0.373992501063} Si3 10 1
7 {} {0.402615549514 0.473748520785 0.416346439744} N1 11 1
14 {} {0.456190718414 0.472306256932 0.370892438888} Si4 12 1
14 {} {0.383192984229 0.419770152434 0.499536659537} Si5 13 1
7 {} {0.354344874996 0.458289130188 0.584540750924} N2 14 1
7 {} {0.471220384142 0.554635865293 0.36657172024} N3 15 1
1 {} {0.212204859612 0.496665692104 0.398613245305} H1 16 1
1 {} {0.231663319101 0.576111075032 0.364306067556} H2 17 1
1 {} {0.264804973871 0.541492808403 0.169764819825} H3 18 1
1 {} {0.270624444128 0.372105092055 0.357173289} H4 19 1
1 {} {0.307501807201 0.376057332137 0.264580004388} H5 20 1
1 {} {0.24901172507 0.378020128725 0.246644297262} H6 21 1
1 {} {0.119052996582 0.460248284192 0.191349425113} H7 22 1
1 {} {0.13004226417 0.43632484012 0.303597495719} H8 23 1
1 {} {0.167974486926 0.414225997052 0.217802009787} H9 24 1
1 {} {0.1830936763 0.582727432865 0.121665550179} H10 25 1
1 {} {0.113373455448 0.582463829113 0.312231057719} H11 26 1
1 {} {0.385273713284 0.557312745952 0.284294989074} H12 27 1
1 {} {0.368147880433 0.596282621733 0.435511491907} H13 28 1
1 {} {0.482106793521 0.422586507234 0.426055562111} H14 29 1
1 {} {0.46013963006 0.452480819245 0.274562361794} H15 30 1
1 {} {0.35196956205 0.370888274203 0.458832216408} H16 31 1
1 {} {0.42306082243 0.386093481047 0.53804344601} H17 32 1
1 {} {0.322762548872 0.474626979971 0.573316236556} H18 33 1
1 {} {0.370431555374 0.488603976113 0.628375414731} H19 34 1
1 {} {0.499275427869 0.566201076108 0.333343703945} H20 35 1
1 {} {0.473724744874 0.576559366809 0.428166461527} H21 36 1
6 {} {0.638529219887 0.641765487578 0.472541730587} C4 37 1
14 {} {0.600014746717 0.578062966832 0.426653431654} Si6 38 1
14 {} {0.634238250493 0.72760805084 0.427389851681} Si7 39 1
8 {} {0.593895088022 0.585367616029 0.317283376859} O5 40 1
8 {} {0.617114365441 0.501595651129 0.448575451669} O6 41 1
6 {} {0.545308832295 0.585224796673 0.484016626192} C5 42 1
6 {} {0.586476602555 0.777542754857 0.472353379108} C6 43 1
8 {} {0.629796028349 0.71631633746 0.317105642778} O7 44 1
8 {} {0.681715464547 0.768892121631 0.443199641357} O8 45 1
14 {} {0.627325442019 0.42367474207 0.420908232574} Si8 46 1
7 {} {0.581873357057 0.371896093608 0.439214462058} N4 47 1
14 {} {0.562356206347 0.322620266843 0.350605015681} Si9 48 1
14 {} {0.557332099351 0.368421990272 0.545867763813} Si10 49 1
7 {} {0.592704872711 0.387282540944 0.632441372939} N5 50 1
7 {} {0.597342526285 0.259926751777 0.31320383196} N6 51 1
1 {} {0.632363871111 0.641893006372 0.544957432224} H22 52 1
1 {} {0.67219339298 0.622567722461 0.460283266043} H23 53 1
1 {} {0.606453101459 0.62694460883 0.29343563752} H24 54 1
1 {} {0.543039817769 0.575257523372 0.555439027602} H25 55 1
1 {} {0.530179171899 0.542076549208 0.452503693322} H26 56 1
1 {} {0.527540948694 0.631093399774 0.465454885787} H27 57 1
1 {} {0.585720897326 0.827997233907 0.442962476444} H28 58 1
1 {} {0.588502031974 0.783165538174 0.545290261973} H29 59 1
1 {} {0.554366942169 0.753528038372 0.457207579073} H30 60 1
1 {} {0.637715884618 0.753762064582 0.27919876717} H31 61 1
1 {} {0.681989578546 0.803744651855 0.487980868167} H32 62 1
1 {} {0.638735242818 0.419031614653 0.324210306188} H33 63 1
1 {} {0.666447648335 0.403728517644 0.47585492199} H34 64 1
1 {} {0.520598962013 0.290651639508 0.383477026696} H35 65 1
1 {} {0.554157444159 0.365533870344 0.271231239166} H36 66 1
1 {} {0.520338174312 0.417978489294 0.553156155977} H37 67 1
1 {} {0.539983161058 0.299092257775 0.557380582137} H38 68 1
1 {} {0.598970426206 0.435846930992 0.647617839771} H39 69 1
1 {} {0.619581446011 0.358224577255 0.645934911002} H40 70 1
1 {} {0.621970366556 0.27105504148 0.268962704024} H41 71 1
1 {} {0.606871629786 0.222111405249 0.354454503311} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
56 41 0 0
50 47 0 0
2 0 0 0
58 42 0 0
44 38 0 0
70 50 0 0
69 49 0 0
34 14 0 0
48 46 0 0
52 36 0 0
6 2 0 0
49 48 0 0
62 45 0 0
21 6 0 0
7 2 0 0
22 6 0 0
8 2 0 0
27 9 0 0
33 13 0 0
37 36 0 0
23 6 0 0
59 42 0 0
12 10 0 0
54 41 0 0
51 36 0 0
61 44 0 0
16 0 0 0
19 5 0 0
20 5 0 0
13 12 0 0
1 0 0 0
43 38 0 0
10 9 0 0
68 49 0 0
53 39 0 0
3 1 0 0
47 46 0 0
60 43 0 0
4 1 0 0
18 5 0 0
5 1 0 0
67 48 0 0
26 9 0 0
32 13 0 0
46 45 0 0
17 3 0 0
11 10 0 0
9 4 0 0
15 0 0 0
25 8 0 0
31 12 0 0
42 38 0 0
64 47 0 0
24 7 0 0
29 11 0 0
40 37 0 0
39 37 0 0
41 37 0 0
66 48 0 0
57 42 0 0
38 36 0 0
65 47 0 0
30 12 0 0
28 11 0 0
71 50 0 0
45 40 0 0
35 14 0 0
55 41 0 0
14 11 0 0
63 45 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
0 56 41 {0 0 0} 0
1 47 50 {0 0 0} 0
2 0 2 {0 0 0} 0
3 58 42 {0 0 0} 0
4 38 44 {0 0 0} 0
5 50 70 {0 0 0} 0
6 49 69 {0 0 0} 0
7 14 34 {0 0 0} 0
8 46 48 {0 0 0} 0
9 36 52 {0 0 0} 0
10 2 6 {0 0 0} 0
11 48 49 {0 0 0} 0
12 45 62 {0 0 0} 0
13 21 6 {0 0 0} 0
14 7 2 {0 0 0} 0
15 22 6 {0 0 0} 0
16 8 2 {0 0 0} 0
17 9 27 {0 0 0} 0
18 13 33 {0 0 0} 0
19 36 37 {0 0 0} 0
20 23 6 {0 0 0} 0
21 59 42 {0 0 0} 0
22 10 12 {0 0 0} 0
23 41 54 {0 0 0} 0
24 51 36 {0 0 0} 0
25 44 61 {0 0 0} 0
26 0 16 {0 0 0} 0
27 5 19 {0 0 0} 0
28 5 20 {0 0 0} 0
29 12 13 {0 0 0} 0
30 0 1 {0 0 0} 0
31 38 43 {0 0 0} 0
32 10 9 {0 0 0} 0
33 49 68 {0 0 0} 0
34 39 53 {0 0 0} 0
35 3 1 {0 0 0} 0
36 46 47 {0 0 0} 0
37 43 60 {0 0 0} 0
38 4 1 {0 0 0} 0
39 18 5 {0 0 0} 0
40 1 5 {0 0 0} 0
41 48 67 {0 0 0} 0
42 9 26 {0 0 0} 0
43 13 32 {0 0 0} 0
44 45 46 {0 0 0} 0
45 3 17 {0 0 0} 0
46 10 11 {0 0 0} 0
47 4 9 {0 0 0} 0
48 15 0 {0 0 0} 0
49 8 25 {0 0 0} 0
50 12 31 {0 0 0} 0
51 38 42 {0 0 0} 0
52 64 47 {0 0 0} 0
53 7 24 {0 0 0} 0
54 11 29 {0 0 0} 0
55 40 37 {0 0 0} 0
56 39 37 {0 0 0} 0
57 37 41 {0 0 0} 0
58 66 48 {0 0 0} 0
59 42 57 {0 0 0} 0
60 38 36 {0 0 0} 0
61 65 47 {0 0 0} 0
62 30 12 {0 0 0} 0
63 28 11 {0 0 0} 0
64 50 71 {0 0 0} 0
65 45 40 {0 0 0} 0
66 14 35 {0 0 0} 0
67 55 41 {0 0 0} 0
68 11 14 {0 0 0} 0
69 63 45 {0 0 0} 0
@end
@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end